Molecule

ID:89355

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂OS
Molecular Mass
180.22692
Exact Mass
180.03573389
Charge
0
InChI
InChI=1S/C8H8N2OS/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)
InChIKey
DQMWMUMCNOJLSI-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)NC(=S)N
Isomeric Smiles
N(C(=S)N)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.145929
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.3688185
LogD (pH = 7.4)
1.3688253
Log P
1.3688185
Molar Refractivity
51.3699
Polarizability
19.57256
Polar Surface Area
55.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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